5-ethyl-3-methylnonane-2,4-diol

• ChemBase ID: 109623
• Molecular Formular: C12H26O2
• Molecular Mass: 202.33364
• Monoisotopic Mass: 202.19328007
• SMILES: CCCCC(CC)C(O)C(C)C(C)O
• Canonical SMILES: CCCCC(C(C(C(O)C)C)O)CC
• InChI: InChI=1S/C12H26O2/c1-5-7-8-11(6-2)12(14)9(3)10(4)13/h9-14H,5-8H2,1-4H3
• InChIKey: LJGRJTMTDBCJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methylnonane-2,4-diol
• IUPAC Traditional name: 5-ethyl-3-methylnonane-2,4-diol
• Synonyms: 5-ETHYL-3-METHYL-2,4-NONANEDIOL

Database IDs

• CAS Number: 6628-31-5
• PubChem SID: 162095312
• PubChem CID: 246926

CALCULATED PROPERTIES

• Acid pKa: 14.5215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.829524
• LogD (pH = 7.4): 2.829524
• Log P: 2.829524
• Molar Refractivity: 60.072598 cm^3
• Polarizability: 24.070908 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211903

MP Biomedicals Rare Chemical collection